Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50865580

Structure

InChI Key GRPPLTVZUQVNQK-UHFFFAOYSA-N
Smiles O=C(NC1=CC(Cl)=C(C(Cl)=C1O)C)C(OC2=CC=C(C=C2C(C)(C)CC)C(C)(C)CC)CC
InChI
InChI=1/C27H37Cl2NO3/c1-9-21(25(32)30-20-15-19(28)16(4)23(29)24(20)31)33-22-13-12-17(26(5,6)10-2)14-18(22)27(7,8)11-3/h12-15,21,31H,9-11H2,1-8H3,(H,30,32)

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H37Cl2NO3
Molecular Weight 493.22
AlogP 8.83
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 62.05
Heavy Atoms 33.0

Cross References

Resources Reference
CAS NUMBER 31037-84-0
NORMAN SUSDAT
PubChem 161688